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CoH6Rh

Alexandria ALEX

Alex-ID: agm076016960 · Space group: Cm (#8)

Basic Information

Formula
CoH6Rh
Alex-ID
agm076016960
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
49.44
ų
Cell a
2.7676
Å
Cell b
4.4090
Å
Cell c
4.7250
Å
α angle
114.79
°
β angle
107.42
°
γ angle
89.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoH6Rh
Co
1.00 · 12.5%
H
6.00 · 75.0%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0800
eV/atom
Formation energy
0.0241
eV/atom
Corrected total energy
-33.7212
eV
Raw total energy
-33.7212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0496
eV
DOS at Fermi level
2.6727
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC6_282_spg12

Decomposition

H8Rh3 CoH H2

Computed at

2025-06-26 15:52:13

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm076016960).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm076016960
data_agm076016960
_cell_length_a     2.76764
_cell_length_b     4.40901
_cell_length_c     4.72499
_cell_angle_alpha  114.79179
_cell_angle_beta   107.42401
_cell_angle_gamma  89.81449
_cell_volume       49.44082
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Co1 Co 0.82329 0.05717 0.39412 1.00000
  H1 H 0.20698 0.06728 0.16679 1.00000
  H2 H 0.36319 0.87226 0.47074 1.00000
  H3 H 0.97744 0.42631 0.71160 1.00000
  H4 H 0.81268 0.41984 0.37154 1.00000
  H5 H 0.64001 0.66532 0.03517 1.00000
  H6 H 0.00454 0.05435 0.75169 1.00000
  Rh1 Rh 0.17582 0.43952 0.10300 1.00000
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